[(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C20H22FNO3 — CID 72887296

IUPAC[(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc(F)cc1CN1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C20H22FNO3/c1-24-18-7-6-15(21)8-14(18)9-22-10-17-16-4-2-3-5-19(16)25-13-20(17,11-22)12-23/h2-8,17,23H,9-13H2,1H3/t17-,20-/m1/s1
InChIKeyYLAICBABEZOLGO-YLJYHZDGSA-N
MW343.40 g/mol
LogP2.80
Rot. Bonds4

About [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72887296) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72887296
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc(F)cc1CN1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C20H22FNO3/c1-24-18-7-6-15(21)8-14(18)9-22-10-17-16-4-2-3-5-19(16)25-13-20(17,11-22)12-23/h2-8,17,23H,9-13H2,1H3/t17-,20-/m1/s1
InChIKeyYLAICBABEZOLGO-YLJYHZDGSA-N
XLogP2.80
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72887296) is [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc(F)cc1CN1C[C@@H]2c3ccccc3OC[C@]2(CO)C1.
What is the InChIKey of [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is YLAICBABEZOLGO-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-24-18-7-6-15(21)8-14(18)9-22-10-17-16-4-2-3-5-19(16)25-13-20(17,11-22)12-23/h2-8,17,23H,9-13H2,1H3/t17-,20-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 343.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72887296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).